CID 505261

N-(3,4-dichloro-benzyl)-n-(3-nitro-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C20H14Cl2N4O4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C20H14Cl2N4O4/c21-16-6-5-13(9-17(16)22)12-25(14-3-1-4-15(10-14)26(29)30)19(28)11-18(27)20-23-7-2-8-24-20/h1-10H,11-12H2
InChIKey
LNKZEYNSWQKIBX-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-N-(3-nitrophenyl)-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.0392 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.04648 197.7
[M+Na]+ 467.02842 202.5
[M-H]- 443.03192 204.6
[M+NH4]+ 462.07302 203.6
[M+K]+ 483.00236 193.4
[M+H-H2O]+ 427.03646 191.5
[M+HCOO]- 489.03740 209.9
[M+CH3COO]- 503.05305 224.9
[M+Na-2H]- 465.01387 201.1
[M]+ 444.03865 201.3
[M]- 444.03975 201.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.